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EC number: 200-469-3 | CAS number: 60-32-2
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 2017-09-08 to 2017-09-11
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.32
- Temp.:
- 20 °C
- pH:
- >= 6.62 - <= 7.07
- Conclusions:
- The partition coefficient log Pow of the test item was determined to be -3.32 ± 0.028 (95 % confidence interval).
- Executive summary:
A study was performed according to Regulation (EC) No. 440/2008, method A.8, OECD TG 107 and OPPTS Guideline 830.7550 in order to determine the partition coefficient of the test item by using the shake flash method. The calibration solutions were prepared in 1 – 100 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each. The concentrations were measured for the following ratios of n-octanol : water: 10:1, 20:1 and 5:1. The mean partition coefficient log Pow of the test item was determined to be -3.32 (Pow = 0.0005).
Reference
The calibration solutions were prepared in 1 – 100 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each.
Table 2: Data of calibration
| Concentration (µg/mL) |
Mean of the Peak Areas | Accuracy (absolute value) (%) |
| 1.10 | 6266 | 6 |
| 2.20 | 12430 | 2 |
| 5.50 | 30690 | 2 |
| 11.0 | 63476 | 0 |
| 22.0 | 127231 | 0 |
| 55.0 | 316316 | 0 |
| 110.0 | 636771 | 0 |
The test item concentrations were calculated with the help of the calibration equation given in Table 3.
Table 3: Regression data
| Analytical occasion | Constant | X coefficient | R. Squared |
| 11.09.2017 | -503 | 5789 | 1.0000 |
Measured concentrations in both phases of the test vessels are provided in Table 4. The calculated Pow values are summarised in Table 5.
Table 4: Measured concentrations
| Ratio of solvents (n-octanoI: water) |
Measured concentration in n-octanol phase (µg/mL) |
Measured concentration in aqueous phase (µg/mL) |
pH |
| 10 : 1 | 0.197 | 438.6 | 6.64 |
| 0.200 | 456.8 | 6.73 | |
| 0.199 | 458.4 | 6.66 | |
| Mean | 0.199 | 451.3 | 6.68 |
| RSD% | 1 | 2 | - |
| Measured quantity of test item (Mo;Mw) |
9.03 µg | 2053 µg | - |
| Total nominal quantity of test item (Ms) |
2077 µg | ||
| Total quantity of test item (Mo+Mw) |
2062 µg | ||
| Recovery | 99 % | ||
| 20 : 1 | 0.434 | 854.3 | 6.62 |
| 0.414 | 862.7 | 6.62 | |
| 0.460 | 839.0 | 6.62 | |
| Mean | 0.436 | 852.0 | 6.62 |
| RSD% | 5 | 1.4 | - |
| Measured quantity of test item (Mo;Mw) |
21 µg | 2045 µg | - |
| Total nominal quantity of test item (Ms) |
2077 µg | ||
| Total quantity of test item (Mo+Mw) |
2066 µg | ||
| Recovery | 99 % | ||
| 5 : 1 | 0.124 | 240.6 | 7.07 |
| 0.122 | 246.4 | 7.07 | |
| 0.10S | 248.5 | 7.07 | |
| Mean | 0.118 | 245.1 | 7.07 |
| RSD% | 7 | 2 | - |
| Measured quantity of test item (Mo;Mw) |
5 µg | 2047 µg | - |
| Total nominal quantity of test item (Ms) |
2077 µg | ||
| Total quantity of test item (Mo+Mw) |
2052 µg | ||
| Recovery | 99 % | ||
Table 5: Calculated partition coefficient (Pow) and log Pow
| Ratio of solvents (n-octanol : water) |
Partition coefficient (Pow) |
Log Partition coefficient (Log Pow) |
| 10 : 1 | 0.0004 | -3.36 |
| 20 : 1 | 0.0005 | -3.29 |
| 5 : 1 | 0.0005 | -3.32 |
| Mean all | 0.0005 | -3.32 |
Description of key information
The partition coefficient log Pow of the test item was determined to be -3.32 ± 0.028 (95 % confidence interval).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3.32
- at the temperature of:
- 20 °C
Additional information
A study was performed according to Regulation (EC) No. 440/2008, method A.8, OECD TG 107 and OPPTS Guideline 830.7550 in order to determine the partition coefficient of the test item by using the shake flash method (reference 4.7-1). The calibration solutions were prepared in 1 – 100 μg/mL range. The calibration samples were analysed by HPLC-UV method with three replicate injections from each. The concentrations were measured for the following ratios of n-octanol : water: 10:1, 20:1 and 5:1. The mean partition coefficient log Pow of the test item was determined to be -3.32 (Pow = 0.0005).
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